Existing physiologically-based kinetic (PBK) models, identified via PubMed searches (with associated EndNote library)

For the safety assessment of chemicals, it is important to
consider both the intrinsic toxicity and the internal exposure of the chemical.
PBK models (also referred to as physiologically-based
pharmacokinetic/toxicokinetic (PBPK/TK) models) can provide detailed
information on the time-course of chemicals in different organs of the body. This
information can be incorporated as part of the safety assessment process and/or
used to support read-across predictions during product development. Model
parameters and chemical information taken from existing PBK models for “source”
chemicals (i.e. those with the relevant data) can be used to inform PBK model
development for “target” chemicals (i.e. those lacking the relevant data). This
approach was demonstrated successfully by Lu et al (2016; PLOS Computational
Biology; DOI:10.1371/journal.pcbi.1004495) who developed a “Knowledgebase” of
existing PBK models for 307 unique chemicals. This Knowledgebase included chemical
identities, species, life-stage, organs and basic physico-chemical properties
of the chemicals (along with the list of published articles and abstracts). Appropriate
analogues to use as source chemicals were selected using physico-chemical
property information, demonstrating the utility of the approach to assist
development of new PBK models. The first step in this process is to identify the
existing PBK models. Whilst the original “Knowledgebase” comprised publications
from 1977 – 2013, many more models have been published since.

More recent research at the United States Environment
Protection Agency (US EPA), has involved identification of additional published
PBK models, obtained through a search of the PubMed database. The resulting Excel
spreadsheet lists existing PBK models (identified via PubMed) for 1,290
individual chemical entities, as recorded in 972 separate publications (up to
2016). The data available in the Excel spreadsheet include chemical name,
additional information on the chemical (e.g. isomer, metabolite of another
chemical, administration as a mixture etc), species, gender, life-stage,
administration route, compartments/organs considered and the PubMed ID number.

The associated Endnote library gives the full details of all
the references obtained via PubMed (including abstracts); PBK models of
interest can be searched via their PubMed ID number.

This information is provided as an indication of models
available, it does not represent an exhaustive search of all existing models.